2-methanesulfonamido-N-[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 669404
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)Cc1oc(cc1)C)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1ccc(o1)C
• InChI: InChI=1S/C16H27N3O4S/c1-4-5-13-9-19(10-14-7-6-12(2)23-14)11-15(13)18-16(20)8-17-24(3,21)22/h6-7,13,15,17H,4-5,8-11H2,1-3H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: GXYXSWXJHPSUPO-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N~1~-{(3R*,4S*)-1-[(5-methyl-2-furyl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.1244 cm^3
• Polarizability: 36.588726 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.155289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7992349
• LogD (pH = 7.4): -1.0272893
• Log P: -0.198563

供应商提供(Chembridge)

• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.48